相关论文: Finite-temperature evaluation of the Fermi density…

This work presents an efficient numerical method to evaluate the free energy density and associated thermodynamic quantities of (quasi) one-dimensional classical systems, by combining the transfer operator approach with a numerical…

We present closed analytical expressions for the particle and kinetic energy spatial densities at finite temperatures for a system of noninteracting fermions (bosons) trapped in a d-dimensional harmonic oscillator potential. For d=2 and 3,…

We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expansion for analytic observables such as the electron density or…

The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…

We exploit the many-body self-consistent Green's function method to analyze finite-temperature properties of infinite nuclear matter and to explore the behavior of the thermal index used to simulate thermal effects in equations of state for…

We present a finite-temperature extension of the retarded cumulant Green's function for calculations of exited-state and thermodynamic properties of electronic systems. The method incorporates a cumulant to leading order in the screened…

Expressions for the thermodynamic potential of a Dirac fermion gas are represented at finite temperature with the chemical potential in an ultrastatic space $R^d\times S^N$. The high- and low- temperature expansions for the thermodynamic…

We introduce the chemical potential in a system of two-flavored massless fermions in a chiral bag by imposing boundary conditions in the Euclidean time direction. We express the fermionic mean number in terms of a functional trace involving…

We formulate correlation functions for a one-dimensional interacting spinless fermion model at finite temperature. By combination of a lattice path integral formulation for thermodynamics with the algebraic Bethe ansatz for fermion systems,…

Building on previous developments, we show that the Diagrammatic Monte Carlo technique allows to compute finite temperature response functions directly on the real-frequency axis within any field-theoretical formulation of the interacting…

Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…

Based on the semi-classical theory, we investigate the thermodynamic properties of a dipolar Fermi gas. Through a self-consistent procedure, we numerically obtain the phase space distribution function at finite temperature. We show that the…

We consider atomistic geometry relaxation in the context of linear tight binding models for point defects. A limiting model as Fermi-temperature is sent to zero is formulated, and an exponential rate of convergence for the nuclei…

Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…

Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials, where they improve the accuracy of Brillouin zone sampling and lessen the impact of level-crossing instabilities. Smearing introduces a…

Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model whose thermodynamical properties can be computed from its grand canonical potential according to standard procedures. In general, there is no closed…

We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures…

We discuss relevant aspects of the exact q-thermostatistical treatment for an ideal Fermi system. The grand canonical exact generalized partition function is given for arbitrary values of the nonextensivity index q, and the ensuing…

In order to study structure of the crust in neutron stars, we develop a finite-temperature Skyrme-Hartree-Fock method in the full three-dimensional coordinate space using the Fermion operator expansion method. It provides us with a possible…

For the case of finite life-time broadening the standard Kubo-formula for the optical conductivity tensor is rederived in terms of Green's functions by using contour integrations, whereby finite temperatures are accounted for by using the…